Compound information
- Natural Products
- ZC1468522
- Molecular Formula
- C18H20N4O3
- Molecular Weight
- 340.1535405 g/mol
- Structure
-
- IUPAC Name
- phenyl 4-(3-pyridylcarbamoyl)-1,4-diazepane-1-carboxylate
- InChI
- InChI=1S/C18H20N4O3/c23-17(20-15-6-4-9-19-14-15)21-10-5-11-22(13-12-21)18(24)25-16-7-2-1-3-8-16/h1-4,6-9,14H,5,10-13H2,(H,20,23)
- InChI Key
- JFWPLQNROYDXJZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCCN(C(=O)Oc2ccccc2)CC1
- Source
- ZINC000060358463
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.77 Å2 | LogP | 1.907 |
| LogS | -2.824 | LogD | 1.995 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.143 |
| HIA | 0.958 | F20 % | 0.962 |
| F30 % | 0.234 | Caco-2 | -4.646 |
| MDCK | -5.326 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.043 | PPB | 74.867 |
| VD | 0.833 | Fu | 0.864 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.127 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.721 | CYP2C19 substrate | 0.66 |
| CYP2C8 substrate | 0.619 | CYP2C9 inhibitor | 0.938 |
| CYP2C9 substrate | 0.267 | CYP2D6 inhibitor | 0.444 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.401 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.932 | CL | 5.466 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.733 | Hepatotoxicity | 0.548 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.668 |
| FDAMDD | 0.263 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.472 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.736 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.304 | IGC50 | 2.836 |
| LC50FM | 2.29 | LC50DM | -4.811 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.403 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.786 | NR-Aromatase | 0.027 |
| NR-ER | 0.505 | NR-ER-LBD | 0.37 |
| NR-PPAR-gamma | 0.235 | SR-ARE | 0.849 |
| SR-ATAD5 | 0.524 | SR-HSE | 0.291 |
| SR-MMP | 0.135 | SR-p53 | 0.155 |
Similar covalent drugs
No similar covalent drugs found for this compound.